ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 4124213

Chemical ID:

4124213

Name [?]:

3-(4-bromophenyl)-1H-pyrazole-4-carboxylic acid

SMILES [?]:

c1cc(ccc1c2c(c[nH]n2)C(=O)O)Br

InChi [?]:

InChI=1/C10H7BrN2O2/c11-7-3-1-6(2-4-7)9-8(10(14)15)5-12-13-9/h1-5H,(H,12,13)(H,14,15)

InChi Info:

AuxInfo=1/1/N:1,5,2,4,9,6,3,8,7,12,15,10,11,13,14/E:(1,2)(3,4)(14,15)/rA:15nCCCCCCCCCNNCOOBr/rB:s1;d2;s3;d4;d1s5;s6;s7;d8;s9;d7s10;s8;d12;s12;s3;/rC:;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₀H₇BrN₂O₂
All Atoms:	15
Heavy Atoms:	15
Chiral Atoms:	0

ZAP Information [?]

Total:	7.11877
Area:	373.283
Solvation:	-2.2133
Coulombic:	-37.6332

Bond Count [?]

All:	16
Single:	10
Double:	6
Rotors:	2
Chiral:	0
Rigid Segments:	3

Chemical Properties

Molecular Weight:	267.079
H-Bond Donors:	1
H-Bond Acceptors:	2
XLogP:	2.98
LogP (Chemaxon):	2.77

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value